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Models interaction

As mentioned in the introduction, the discussion starts from a macroscopic system composed of 1 identical particles. Among the particles there exists an attractive interaction that is responsible for the formation of condensed phases. The particles on the other hand possess a certain degree of freedom of motion in any direction within the system, as required by the liquid state. Because no preferred distribution of particles can be assumed, the system seems on average to be totally homogeneous and isotropic. This leads to an essential simplification of the problem. [Pg.161]

The background process in all interactions is an energy exchange between the n particles of the system, which is related to a change in position of the particles by oscillation and/or translation. [Pg.161]


Z1, P Cieplak, W D Cornell and P A Kolhnan 1993. A Well-Behaved Electrostatic Potential Based 5thod for Deriving Atomic Charges - The RESP Model. Journal of Physical Chemistry 97 10269-10280. sen H C, J P M Postma, W F van Gunsteren and J Hermans 1981. Interaction Models for Water in lation to Protein Hydration. In Pullman B (Editor). Intermolecular Forces. Dordrecht, Reidel, I. 331-342. [Pg.266]

Fig. 22. Principle of chiral receptor—substrate recognition (a) formation of diastereomeric inclusion complexes (b) three-point interaction model. Fig. 22. Principle of chiral receptor—substrate recognition (a) formation of diastereomeric inclusion complexes (b) three-point interaction model.
There are many examples known where a random copolymer Al, comprised of monomers 1 and 2, is miscible with a homopolymer B, comprised of monomer 3, even though neither homopolymer 1 or 2 is miscible with homopolymer 3, as illustrated by Table 2. The binary interaction model offers a relatively simple explanation for the increased likelihood of random copolymers forming miscible blends with other polymers. The overall interaction parameter for such blends can be shown (eg, by simplifying eq. 8) to have the form of equation 9 (133—134). [Pg.412]

In the first stages of the development of an Action plan all control options are considered. In the case of lakes, this process is aided by a PC-based expert system , PACGAP, which looks at the physical and chemical characteristics of the lake to determine the most likely option for control. Once further, more detailed information has been collected on the lake s nutrient inputs and other controlling factors, amore complex interactive model can be used (Phytoplankton Response To Environmental CHange, PROTECH-2) to define the efficacy of proposed control options more accurately. This model is able to predict the development of phytoplankton species populations under different nutrient and stratification regimes. [Pg.40]

HJC Berendsen, JPM Postma, WE van Gunsteren, J Hermans. Interaction models of water m relation to protein hydration. In B Pullman, ed. Intermolecular Eorces. Dordrecht, Holland Reidel, 1981, pp 331-341. [Pg.413]

The Burgers vectors, glide plane and ine direction of the dislocations studied in this paper are given in table 1. Included in this table are also the results for the Peierls stresses as calculated here and, for comparison, those determined previously [6] with a different interatomic interaction model [16]. In the following we give for each of the three Burgers vectors under consideration a short description of the results. [Pg.350]

For the deformation of NiAl in a soft orientation our calculations give by far the lowest Peierls barriers for the (100) 011 glide system. This glide system is also found in many experimental observations and generally accepted as the primary slip system in NiAl [18], Compared to previous atomistic modelling [6], we obtain Peierls stresses which are markedly lower. The calculated Peierls stresses (see table 1) are in the range of 40-150 MPa which is clearly at the lower end of the experimental low temperature deformation data [18]. This may either be attributed to an insufficiency of the interaction model used here or one may speculate that the low temperature deformation of NiAl is not limited by the Peierls stresses but by the interaction of the dislocations with other obstacles (possibly point defects and impurities). [Pg.353]

Recently, a quantitative lateral interaction model for desorption kinetics has been suggested (103). It is based on a statistical derivation of a kinetic equation for the associative desorption of a heteronuclear diatomic molecule, taking into account lateral interactions between nearest-neighbor adatoms in the adsorbed layer. Thereby a link between structural and kinetic studies of chemisorption has been suggested. [Pg.389]

Features. GEMM is written in a host-independent manner and it has been run with an Apollo, a VAX, and a MicroVAX II as a host. GEMM can currently perform the following operations perform molecular dynamics, perform energy minimizations, compute the energy and forces for a structure, and update the nonbond list (nonbond lists are usually automatic for the other operations). In addition, a wide variety of I/O sequences are possible, such as what is needed for interactive modelling work. [Pg.128]

It is interesting to note that the foremost challenges for the detailed modeling of the intact organism (computing time, complexity of interactions, model selection) are very similar to those entailed by the analysis of proteomic or genomic data. In the clinical case, complexity shifts from the richness of the data set to the model formulation, whereas in the proteomic-genomic case the main source of difficulties is the sheer size of the data set however, at least at present, interpretative tools are rather uncomplicated. [Pg.518]

Figure 24.5 Input screen from interactive model. See color plate. Figure 24.5 Input screen from interactive model. See color plate.
Karlberg GS, Wahnstrom G. 2005. An interaction model for OH + H2O mixed and pure H2O overlayers adsorbed on Pt(lll). J Chem Phys 122 195705. [Pg.89]

The competition model and solvent interaction model were at one time heatedly debated but current thinking maintains that under defined r iitions the two theories are equivalent, however, it is impossible to distinguish between then on the basis of experimental retention data alone [231,249]. Based on the measurement of solute and solvent activity coefficients it was concluded that both models operate alternately. At higher solvent B concentrations, the competition effect diminishes, since under these conditions the solute molecule can enter the Interfacial layer without displacing solvent molecules. The competition model, in its expanded form, is more general, and can be used to derive the principal results of the solvent interaction model as a special case. In essence, it seems that the end result is the same, only the tenet that surface adsorption or solvent association are the dominant retention interactions remain at variance. [Pg.708]

C. Neighboring-site Interaction Model and Redox Properties of Oligo(ferrocenylene)... [Pg.41]

Redox Potentials enj of a Linearly Combined Multi-Redox System Based on the Neighboring-Site Interaction Model... [Pg.55]

Human functioning the dual-interaction model. (From Smith, B.D., Effects of acute and habitual caffeine ingestion in physiology and behavior Tests of a biobehavioral arousal theory. Special issue Caffeine Research, Pharmacopsychoecologia, 7(2), 151-167, 1994. With permission.)... [Pg.260]


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See also in sourсe #XX -- [ Pg.273 ]

See also in sourсe #XX -- [ Pg.13 ]




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3-point-interaction model

A stochastic model for surface reactions including energetic particle interactions

A stochastic model for surface reactions without energetic interactions

Active Site Interaction Models

Active interaction models

Additive models, intermolecular interactions

Additive models, intermolecular interactions interaction potential parameters

Adsorption chromatography solvent interaction model

Allosteric enzymes sequential interaction model

Antioxidant interaction in food models

Application of One-Dimensional Models to Study Hydrophobic Interactions

Association interactions simulation models

Atom Dipole Interaction Model (ADIM)

Atom dipole interaction model

Band model exchange interaction

Bilinear interaction model

Binary Interaction Model

Binding site three-point interaction model

Biological systems, complex interactions, modeling

Blood interaction mathematical model

Bocek-Kopecky interaction model

Bradley Model (Interaction between Rigid Bodies)

Carbon tetrachloride, interaction model

Charge-dipole interaction model

Computational methods interaction potential models

Configuration interaction models

Constant surface potential model Double layer interaction

Copolymer blends binary interaction model

Correlated models configuration interaction

Correlated models full configuration interaction

Coulombic interaction lattice models

Coulombic interaction restricted primitive model

Coulombic interactions dielectric model approximations

Coulombic interactions energy models

Crystal configuration interaction model

Dalgliesh three-point interaction model

Design of the Investors Interaction Model

Direct interaction model

Direct interaction with product repulsion DIPR) model

Direct interaction with product repulsion model

Distortion-interaction model

Donor-acceptor interactions of the model water molecule

Dressed-atom model interaction

Elastic interaction structural-dynamical model

Electromagnetic model, interaction

Electronic structures, intermolecular interaction models

Electrostatic interaction model induced dipole

Electrostatic interaction, model

Electrostatic interactions helical model

Electrostatic interactions molecular modeling

Electrostatic solute-solvent interaction models

Empirical interaction models

Enantioselectivity three-point interaction model

Euler-Lagrange models interactions

Exchange interaction, model

Fibrinogen interaction, model

Finite element modelling interaction properties

Fluid-Solid Interaction Models

Fluid-structure interaction models

Gain-of-interaction models

Geochemical modeling of water—rock interactions

Group Interaction Modelling

Group interaction modeling , quantitative

Hamiltonian Interaction Modeling

Homotropic interactions models

Hydrophilic interactions molecular modelling

Hydrophobic interactions models

Hydrophobic interactions molecular modeling

Interacting boson model

Interacting boson model Hamiltonian

Interacting boson model description

Interacting boson model microscopic theory

Interacting boson model parameters

Interacting boson model, development

Interacting nanoparticle systems models

Interacting-state model

Interaction Between Two Orbitals An Important Chemical Model

Interaction Box models

Interaction between model calculations

Interaction by exchange with the mean model

Interaction energies in lattice-gas models

Interaction model including polarization

Interaction model, retention

Interaction of Organotin Compounds in Real and Model Membranes

Interaction parameters between model calculations

Interaction site model

Interaction site type models

Interactions Hubbard model)

Interactive model

Interactive model

Interactive model milling study

Interactive model surface plot

Interactive model three-dimensional response

Intermolecular interaction property based potential model calculations

Intermolecular interactions hard sphere model

Intermolecular interactions, model

Intermolecular interactions, model chain solution conformations

Ion interaction model

Ion-Solvent Interactions According to the Born Model

Ionic Interaction Models for MX2 Glass-Forming Materials

Ionic interaction models

Ising model approach, interaction

Isothermal compressibility, model interactions

Jaynes-Cummings models interaction

Lateral Interaction Models

Lateral interactions modeling

Lennard-Jones interaction model

Ligand-receptor interactions molecular modeling

Localization-interaction model

Mathematical Modeling Dimensionless Numbers Governing Electrochemical Promotion and Metal-Support Interactions

Membrane lipid-protein interaction model

Mesoscale field-based models, applications interaction of two grafted monolayers

Microstructural-solvent-interaction model

Mineralization models substrate interactions

Model Spin Hamiltonians for Isotropic Interactions

Model and interactions

Model catalysts metal-support interactions

Model for Transient Interactions

Model for interaction

Model interaction energy

Model of exchange interactions

Model potentials spin-orbit interaction

Model system, protein interactions

Modeler, interaction with experimentalist

Modeling Interactions of Oxygen with the Zirconia Sensor

Modeling and Interpretation of Interaction Space

Modeling interaction stages

Modeling interactions

Modeling nature interactions, defined

Modeling of Electrode Interactions with Metal Clusters

Modeling reactant interaction

Modelling Interactions between Channels

Modelling Ligand-Quadruplex Interactions

Modelling of molecular interactions

Models for Ion-Neutral Interactions

Models for electrostatic interactions

Models of Diffusive Two-Phase Interaction

Models of intermolecular interactions

Models organic matter interaction

Models/modeling biological interactions

Molecular Modeling macromolecular interactions

Molecular modeling protein-ligand interactions

Molecular modelling interaction propensity

Molecular modelling metal-polymer interactions

Molecule-surface interaction sphere model

Monte Carlo/reference interaction site model

Multireference configuration interaction model

Nearest-neighbor interaction model

Nearest-neighbor interaction model excitation

Nearest-neighbor interaction model pair approximation

Neighboring-interaction model, ferrocene

Nonlinear interaction models

Nonspherical molecules interaction models

Nucleic acids ligand interactions modeling

Numerical modelling interaction assembly

Oligo-Phenylene Vinylene A Model System for Donor-Acceptor Interactions

One-Dimensional Model of Interacting Spins

Orbital Interaction Model

Ordering models interaction parameters

PVC-plasticizer interaction model

Paired interactions model

Pitzer ion-interaction model

Platinum-protein interactions, models

Polarizability charge-dipole interaction model

Polarizability electrostatic interaction model

Polarizability models intermolecular interactions, interaction

Polymer reference interaction site model

Polymer reference interaction site model PRISM)

Polymer reference interaction site model PRISM) theory

Polymer reference interaction site model theory

Polymer solution properties, model interactions

Polymer-Solvent Interactions from the Electrochemically Stimulated Conformational Relaxation Model

Polysaccharide chains, modeling interactions

Potential energy factor, model interactions

Predator-prey interactions, modeling

Properties of Interacting Models

Proteochemometric Modeling of Chimeric MC Receptors Interacting with MSH Peptides

Publication receptor-interaction, model

Range Interaction Model

Reciprocal interaction model

Reciprocal interaction model neurons

Reference Interaction Site Model theory

Reference interaction site model

Reference interaction site model RISM)

Reference interaction site model method

Reference interaction-site model integral equation

Reliability models interactive

Second-order interaction model

Segmental interactions, directional-specific model

Sequential interaction model

Sequential interaction model generalized

Short Range Interaction Model

Simplified model for vibrational interactions

Solid-phase interaction parameter model

Solvent interaction model

Specific interaction equations models

Specific interactions model

Specific ion interaction model

Stacking interaction model

State Interaction Model

Statistical mechanics Lennard-Jones interaction model

Strong interactions model

Strongly-interacting nanoparticle systems models

Structure-Activity Relationships in Modeling Nucleic Acid Ligand Interactions

Substituent-ring interactions, electron density model

Surface complexation models interactions

Surface interactions, molecular similarity models

Symmetry adapted perturbation theory interaction potential models

The Interaction Between Simulation and Models for Solution Reaction Dynamics

The Non-Interacting Electron Model

The Two-state Model of Long-range Interactions

The bilinear interaction model

The configuration-interaction model

Three-dimensional model phases molecular interaction

Three-dimensional reference interaction site model

Three-dimensional response surface interactive model

Three-point interaction model

Topological Models for Entangling Interactions

Valence bond-configurational interaction VBCI) model

Vibrational energy relaxation nonlinear interaction models

Water models reference interaction site model

Water molecular interactions model

Water-rock interaction modeling

Zimmerman-Traxler model steric interactions

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